2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one

C12H10N4OS — CID 166320399

IUPAC2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one
SMILESCc1cnn(Cc2ccc3nsnc3c2)c(=O)c1
InChIInChI=1S/C12H10N4OS/c1-8-4-12(17)16(13-6-8)7-9-2-3-10-11(5-9)15-18-14-10/h2-6H,7H2,1H3
InChIKeyUBDWQDCQYOGMEY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.60
Rot. Bonds2

About 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one

2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one (PubChem CID 166320399) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one
PubChem CID166320399
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one
SMILESCc1cnn(Cc2ccc3nsnc3c2)c(=O)c1
InChIInChI=1S/C12H10N4OS/c1-8-4-12(17)16(13-6-8)7-9-2-3-10-11(5-9)15-18-14-10/h2-6H,7H2,1H3
InChIKeyUBDWQDCQYOGMEY-UHFFFAOYSA-N
XLogP1.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one (CID 166320399) is 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one is Cc1cnn(Cc2ccc3nsnc3c2)c(=O)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one?
The InChIKey is UBDWQDCQYOGMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-8-4-12(17)16(13-6-8)7-9-2-3-10-11(5-9)15-18-14-10/h2-6H,7H2,1H3.
What are the key properties of 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one?
2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one has a molecular weight of 258.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 166320399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).